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Compound Detail

CHEMBL1760526

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O=C1C(=O)N(CCCCBr)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760526
Phase Preclinical
Structure Type MOL
InChI Key YVKQIZORCPVLTC-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

282.1
MW (Da)
2.39
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12BrNO2
MW 282.14
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.73

Activity Summary

IC50 6 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.34 5.34 4570.0 1
PC-3
CHEMBL390
 IC50 4.96 4.96 10900.0 1
HCT-15
CHEMBL612263
 IC50 4.93 4.93 11750.0 1
THP-1
CHEMBL614245
 IC50 4.91 4.91 12400.0 1
Naegleria fowleri
CHEMBL3301413
 IC50 4.84 4.84 14500.0 1
COLO 205
CHEMBL614561
 IC50 4.27 4.27 54200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 4570.0 nM 5.34 Cytotoxicity against human HeLa cells after 48 hrs by sulforhodamine B assay 21482109
PC-3 IC50 = 10900.0 nM 4.96 Cytotoxicity against human PC3 cells after 48 hrs by sulforhodamine B assay 21482109
HCT-15 IC50 = 11750.0 nM 4.93 Cytotoxicity against human HCT15 cells after 48 hrs by sulforhodamine B assay 21482109
THP-1 IC50 = 12400.0 nM 4.91 Cytotoxicity against human THP1 cells after 48 hrs by sulforhodamine B assay 21482109
Naegleria fowleri IC50 = 14500.0 nM 4.84 Antiparasitic activity against Naegleria fowleri KUL trophozoites assessed as pa... 29449910
COLO 205 IC50 = 54200.0 nM 4.27 Cytotoxicity against human COLO205 cells after 48 hrs by sulforhodamine B assay 21482109

Literature References

PubMed DOI Target Context # Activities
21376591 10.1016/j.bmcl.2011.02.008 Mycobacterium tuberculosis 4
21482109 10.1016/j.bmcl.2011.03.043 HCT-15 3
21482109 10.1016/j.bmcl.2011.03.043 THP-1 3
21482109 10.1016/j.bmcl.2011.03.043 A549 3
21482109 10.1016/j.bmcl.2011.03.043 HEp-2 2
29449910 10.1039/C7MD00434F Saccharomyces cerevisiae 2
29449910 10.1039/C7MD00434F Aspergillus parasiticus 2
- 10.1007/s00044-012-0249-x NON-PROTEIN TARGET 1
29449910 10.1039/C7MD00434F Escherichia coli 1
29449910 10.1039/C7MD00434F Lacticaseibacillus rhamnosus 1
29449910 10.1039/C7MD00434F Lactobacillus acidophilus 1
29449910 10.1039/C7MD00434F Limosilactobacillus reuteri 1
29449910 10.1039/C7MD00434F Naegleria fowleri 1
29449910 10.1039/C7MD00434F Entamoeba histolytica 1
29449910 10.1039/C7MD00434F Giardia intestinalis 1
29449910 10.1039/C7MD00434F Trichomonas vaginalis 1
21376591 10.1016/j.bmcl.2011.02.008 Plasmodium falciparum 1
21482109 10.1016/j.bmcl.2011.03.043 COLO 205 1
21482109 10.1016/j.bmcl.2011.03.043 PC-3 1
21482109 10.1016/j.bmcl.2011.03.043 HeLa 1

Data from ChEMBL 36 via Core Engine